2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide

C16H18BrN3O4S — CID 46667913

IUPAC2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)COc2ccccc2Br)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H18BrN3O4S/c1-11-8-15(20(19-11)12-6-7-25(22,23)10-12)18-16(21)9-24-14-5-3-2-4-13(14)17/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,21)
InChIKeyNYDHJTVEGWYCOP-UHFFFAOYSA-N
MW428.31 g/mol
LogP2.33
Rot. Bonds5

About 2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide

2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide (PubChem CID 46667913) has the molecular formula C16H18BrN3O4S and a molecular weight of 428.31 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
PubChem CID46667913
Molecular FormulaC16H18BrN3O4S
Molecular Weight428.31 g/mol
Exact Mass427.02
IUPAC Name2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)COc2ccccc2Br)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H18BrN3O4S/c1-11-8-15(20(19-11)12-6-7-25(22,23)10-12)18-16(21)9-24-14-5-3-2-4-13(14)17/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,21)
InChIKeyNYDHJTVEGWYCOP-UHFFFAOYSA-N
XLogP2.33
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide (CID 46667913) is 2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide is Cc1cc(NC(=O)COc2ccccc2Br)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The InChIKey is NYDHJTVEGWYCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4S/c1-11-8-15(20(19-11)12-6-7-25(22,23)10-12)18-16(21)9-24-14-5-3-2-4-13(14)17/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,21).
What are the key properties of 2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide has a molecular weight of 428.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 46667913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).